Compound information
- Natural Products
- ZC623226
- Molecular Formula
- C14H16N6O
- Molecular Weight
- 284.138559132 g/mol
- Structure
-
- IUPAC Name
- 4-pyrazin-2-yl-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H16N6O/c21-14(18-12-2-1-3-15-10-12)20-8-6-19(7-9-20)13-11-16-4-5-17-13/h1-5,10-11H,6-9H2,(H,18,21)
- InChI Key
- OVMDUDFRWXTUGB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2cnccn2)CC1
- Source
- ZINC000024747626
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.25 Å2 | LogP | 1.053 |
| LogS | -2.072 | LogD | 1.248 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.507 |
| HIA | 0.952 | F20 % | 0.99 |
| F30 % | 0.85 | Caco-2 | -4.785 |
| MDCK | -5.416 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.086 | PPB | 70.474 |
| VD | 0.748 | Fu | 0.246 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.942 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.502 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.295 | CYP2C19 substrate | 0.606 |
| CYP2C8 substrate | 0.64 | CYP2C9 inhibitor | 0.779 |
| CYP2C9 substrate | 0.11 | CYP2D6 inhibitor | 0.249 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.892 |
| CYP3A4 inhibitor | 0.44 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.909 | CL | 6.282 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.209 | Hepatotoxicity | 0.501 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.748 |
| FDAMDD | 0.58 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.433 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.804 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.559 | IGC50 | 1.814 |
| LC50FM | -4.988 | LC50DM | -6.973 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.198 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.724 | NR-Aromatase | 0.033 |
| NR-ER | 0.461 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.782 |
| SR-ATAD5 | 0.638 | SR-HSE | 0.192 |
| SR-MMP | 0.016 | SR-p53 | 0.151 |
Similar covalent drugs
No similar covalent drugs found for this compound.